REMARK Name = BDB020306 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.962 1.158 0.465 0.00 0.00 +0.233 C ATOM 2 N LIG 1 1.882 1.708 1.368 0.00 0.00 -0.286 N ATOM 3 C LIG 1 3.247 1.982 0.867 0.00 0.00 +0.179 C ATOM 4 C LIG 1 4.080 0.699 0.745 0.00 0.00 +0.143 C ATOM 5 N LIG 1 4.041 -0.086 2.000 0.00 0.00 -0.263 N ATOM 6 C LIG 1 4.972 -1.096 2.232 0.00 0.00 +0.408 C ATOM 7 O LIG 1 4.821 -1.956 3.094 0.00 0.00 -0.226 OA ATOM 8 C LIG 1 2.736 -0.219 2.663 0.00 0.00 +0.130 C ATOM 9 C LIG 1 1.935 1.100 2.701 0.00 0.00 +0.127 C ATOM 10 O LIG 1 1.315 0.712 -0.628 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 11 ATOM 11 C LIG 1 3.300 2.927 -0.350 0.00 0.00 +0.235 C ATOM 12 N LIG 1 3.159 2.332 -1.583 0.00 0.00 -0.309 N ATOM 13 H LIG 1 2.617 1.465 -1.571 0.00 0.00 +0.149 HD ATOM 14 O LIG 1 3.384 4.147 -0.209 0.00 0.00 -0.274 OA BRANCH 12 15 ATOM 15 C LIG 1 2.949 3.156 -2.751 0.00 0.00 +0.146 C BRANCH 15 16 ATOM 16 C LIG 1 2.891 2.263 -3.947 0.00 0.00 +0.007 A ATOM 17 S LIG 1 1.400 1.571 -4.442 0.00 0.00 -0.100 S ATOM 18 C LIG 1 2.140 0.754 -5.751 0.00 0.00 +0.045 A ATOM 19 C LIG 1 3.494 1.001 -5.815 0.00 0.00 +0.008 A ATOM 20 C LIG 1 3.928 1.871 -4.771 0.00 0.00 +0.013 A ENDBRANCH 15 16 ENDBRANCH 12 15 ENDBRANCH 3 11 BRANCH 1 21 ATOM 21 C LIG 1 -0.536 1.226 0.873 0.00 0.00 +0.141 C BRANCH 21 22 ATOM 22 N LIG 1 -1.381 0.599 -0.171 0.00 0.00 -0.303 NA ATOM 23 H LIG 1 -0.932 0.788 -1.074 0.00 0.00 +0.123 HD BRANCH 22 24 ATOM 24 C LIG 1 -1.520 -0.859 -0.016 0.00 0.00 +0.054 C ATOM 25 C LIG 1 -1.966 -1.481 -1.350 0.00 0.00 +0.019 C ATOM 26 C LIG 1 -3.445 -1.236 -1.651 0.00 0.00 +0.010 C ATOM 27 C LIG 1 -4.383 -1.729 -0.508 0.00 0.00 -0.015 C ATOM 28 C LIG 1 -5.327 -2.843 -0.999 0.00 0.00 +0.091 C ATOM 29 N LIG 1 -6.281 -2.095 -1.807 0.00 0.00 -0.298 NA ATOM 30 C LIG 1 -6.598 -0.862 -1.097 0.00 0.00 +0.085 C ATOM 31 C LIG 1 -5.413 -0.633 -0.154 0.00 0.00 +0.023 C ATOM 32 C LIG 1 -3.583 -2.192 0.723 0.00 0.00 +0.010 C ATOM 33 C LIG 1 -2.518 -1.171 1.120 0.00 0.00 +0.019 C BRANCH 29 34 ATOM 34 C LIG 1 -7.402 -2.841 -2.365 0.00 0.00 +0.119 C BRANCH 34 35 ATOM 35 C LIG 1 -8.354 -3.494 -1.385 0.00 0.00 -0.033 A ATOM 36 C LIG 1 -9.503 -2.821 -0.943 0.00 0.00 +0.005 A ATOM 37 C LIG 1 -10.387 -3.431 -0.052 0.00 0.00 +0.000 A ATOM 38 C LIG 1 -10.135 -4.723 0.405 0.00 0.00 +0.000 A ATOM 39 C LIG 1 -8.999 -5.405 -0.026 0.00 0.00 +0.000 A ATOM 40 C LIG 1 -8.115 -4.795 -0.916 0.00 0.00 +0.005 A ENDBRANCH 34 35 ENDBRANCH 29 34 ENDBRANCH 22 24 ENDBRANCH 21 22 BRANCH 21 41 ATOM 41 C LIG 1 -0.975 2.692 1.065 0.00 0.00 +0.028 C BRANCH 41 42 ATOM 42 C LIG 1 -0.836 3.575 -0.186 0.00 0.00 +0.003 C BRANCH 42 43 ATOM 43 C LIG 1 -1.456 4.963 -0.002 0.00 0.00 +0.017 C BRANCH 43 44 ATOM 44 C LIG 1 -0.627 5.883 0.890 0.00 0.00 +0.105 C BRANCH 44 45 ATOM 45 N LIG 1 -1.409 7.089 1.175 0.00 0.00 -0.195 NA ATOM 46 H LIG 1 -2.286 6.979 1.681 0.00 0.00 +0.148 HD BRANCH 45 48 ATOM 47 C LIG 1 0.351 8.157 2.916 0.00 0.00 +0.214 C ATOM 48 S LIG 1 -0.632 8.539 1.478 0.00 0.00 +0.027 S ATOM 49 O LIG 1 0.254 8.820 0.373 0.00 0.00 -0.158 OA ATOM 50 O LIG 1 -1.669 9.461 1.885 0.00 0.00 -0.158 OA ENDBRANCH 45 48 ENDBRANCH 44 45 ENDBRANCH 43 44 ENDBRANCH 42 43 ENDBRANCH 41 42 ENDBRANCH 21 41 ENDBRANCH 1 21 BRANCH 6 51 ATOM 51 O LIG 1 6.076 -1.002 1.392 0.00 0.00 -0.410 OA BRANCH 51 52 ATOM 52 C LIG 1 6.944 -2.094 1.502 0.00 0.00 +0.152 A ATOM 53 C LIG 1 6.799 -3.205 0.658 0.00 0.00 +0.091 A ATOM 54 CL LIG 1 5.508 -3.201 -0.506 0.00 0.00 -0.079 Cl ATOM 55 C LIG 1 7.701 -4.296 0.754 0.00 0.00 +0.004 A ATOM 56 C LIG 1 8.747 -4.218 1.710 0.00 0.00 -0.016 A ATOM 57 C LIG 1 9.658 -5.279 1.841 0.00 0.00 +0.008 A ATOM 58 C LIG 1 9.556 -6.417 1.042 0.00 0.00 +0.001 A ATOM 59 C LIG 1 8.541 -6.510 0.100 0.00 0.00 +0.001 A ATOM 60 C LIG 1 8.875 -3.081 2.526 0.00 0.00 +0.012 A ATOM 61 C LIG 1 7.626 -5.465 -0.044 0.00 0.00 +0.010 A ATOM 62 C LIG 1 7.983 -2.016 2.420 0.00 0.00 +0.048 A ENDBRANCH 51 52 ENDBRANCH 6 51 TORSDOF 16